@MOLECULE 25-hydroxycalciferol 74 76 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.0931 -1.6465 0.5204 O.3 1 UNL1111111111 -0.5833 2 O 4.6308 -2.8954 -1.2061 O.3 1 UNL1111111111 -0.5612 3 C -0.3231 1.6594 -0.0827 C.3 1 UNL1111111111 0.0830 4 C -1.7146 1.2730 0.4941 C.3 1 UNL1111111111 -0.1412 5 C 0.6078 1.2649 1.1107 C.3 1 UNL1111111111 -0.1573 6 C -1.4393 -0.0228 1.3117 C.3 1 UNL1111111111 -0.2771 7 C 0.0860 -0.1140 1.5349 C.3 1 UNL1111111111 -0.2767 8 C -0.1201 3.1595 -0.3384 C.3 1 UNL1111111111 -0.3027 9 C -2.8405 1.0495 -0.5337 C.3 1 UNL1111111111 -0.1007 10 C 2.0367 1.4472 0.7163 C.2 1 UNL1111111111 0.0552 11 C 0.0028 0.8522 -1.3436 C.3 1 UNL1111111111 -0.4577 12 C 1.3538 3.4488 -0.6693 C.3 1 UNL1111111111 -0.2522 13 C 2.3299 2.8825 0.3791 C.3 1 UNL1111111111 -0.2911 14 C -3.2242 2.3459 -1.2600 C.3 1 UNL1111111111 -0.4469 15 C -4.0554 0.5398 0.1909 C.2 1 UNL1111111111 -0.1713 16 C 2.9368 0.4513 0.7085 C.2 1 UNL1111111111 -0.2463 17 C -4.6081 -0.6444 -0.0808 C.2 1 UNL1111111111 -0.1826 18 C 4.3220 0.5893 0.3081 C.2 1 UNL1111111111 -0.1630 19 C -5.8155 -1.1616 0.6389 C.3 1 UNL1111111111 -0.1260 20 C 5.2468 -0.3858 0.3675 C.2 1 UNL1111111111 -0.0295 21 C -7.0584 -1.1090 -0.2928 C.3 1 UNL1111111111 0.3480 22 C 5.0177 -1.7647 0.8954 C.3 1 UNL1111111111 -0.3384 23 C -5.5496 -2.5850 1.1416 C.3 1 UNL1111111111 -0.4350 24 C 6.6175 -0.1449 -0.1125 C.2 1 UNL1111111111 0.0349 25 C 5.5007 -2.8350 -0.0996 C.3 1 UNL1111111111 0.1751 26 C 7.1139 -1.1521 -1.1073 C.3 1 UNL1111111111 -0.2803 27 C -7.4221 0.3391 -0.6473 C.3 1 UNL1111111111 -0.5169 28 C -6.9275 -1.9645 -1.5556 C.3 1 UNL1111111111 -0.5082 29 C 6.9405 -2.5770 -0.5690 C.3 1 UNL1111111111 -0.3255 30 C 7.3557 0.8875 0.3030 C.2 1 UNL1111111111 -0.3657 31 H -2.0377 2.0776 1.1932 H 1 UNL1111111111 0.1333 32 H 0.4068 1.9706 1.9615 H 1 UNL1111111111 0.1474 33 H -1.8080 -0.9131 0.7771 H 1 UNL1111111111 0.1441 34 H -1.9836 0.0066 2.2674 H 1 UNL1111111111 0.1355 35 H 0.3383 -0.3449 2.5797 H 1 UNL1111111111 0.1354 36 H 0.5239 -0.9186 0.9204 H 1 UNL1111111111 0.1442 37 H -0.4318 3.7444 0.5456 H 1 UNL1111111111 0.1367 38 H -0.7627 3.5037 -1.1681 H 1 UNL1111111111 0.1394 39 H -2.5013 0.3023 -1.2926 H 1 UNL1111111111 0.1448 40 H -0.5442 1.2286 -2.2127 H 1 UNL1111111111 0.1403 41 H 1.0733 0.8939 -1.5811 H 1 UNL1111111111 0.1562 42 H -0.2494 -0.2070 -1.2175 H 1 UNL1111111111 0.1509 43 H 1.5055 4.5401 -0.7600 H 1 UNL1111111111 0.1307 44 H 1.5994 3.0253 -1.6626 H 1 UNL1111111111 0.1420 45 H 2.2701 3.4860 1.3096 H 1 UNL1111111111 0.1492 46 H 3.3675 3.0143 0.0134 H 1 UNL1111111111 0.1463 47 H -4.1293 2.2035 -1.8619 H 1 UNL1111111111 0.1454 48 H -2.4285 2.6713 -1.9386 H 1 UNL1111111111 0.1441 49 H -3.4197 3.1615 -0.5565 H 1 UNL1111111111 0.1441 50 H -4.4501 1.2086 0.9516 H 1 UNL1111111111 0.1459 51 H 2.6306 -0.5549 1.0099 H 1 UNL1111111111 0.1582 52 H -4.2046 -1.3122 -0.8394 H 1 UNL1111111111 0.1466 53 H 4.6089 1.5701 -0.0876 H 1 UNL1111111111 0.1522 54 H -6.0524 -0.5225 1.5288 H 1 UNL1111111111 0.1531 55 H 3.9466 -1.9465 1.1230 H 1 UNL1111111111 0.1650 56 H 5.5513 -1.8810 1.8616 H 1 UNL1111111111 0.1602 57 H -5.2553 -3.2603 0.3328 H 1 UNL1111111111 0.1405 58 H -6.4529 -3.0032 1.6076 H 1 UNL1111111111 0.1631 59 H -4.7516 -2.5928 1.8916 H 1 UNL1111111111 0.1418 60 H 5.3974 -3.8587 0.3296 H 1 UNL1111111111 0.1340 61 H 6.5565 -1.0344 -2.0607 H 1 UNL1111111111 0.1515 62 H 8.1764 -0.9748 -1.3662 H 1 UNL1111111111 0.1464 63 H -8.2658 0.3902 -1.3403 H 1 UNL1111111111 0.1466 64 H -6.5744 0.8557 -1.1121 H 1 UNL1111111111 0.1621 65 H -7.6998 0.8999 0.2533 H 1 UNL1111111111 0.1604 66 H -6.0848 -1.6368 -2.1730 H 1 UNL1111111111 0.1575 67 H -7.8298 -1.9150 -2.1721 H 1 UNL1111111111 0.1456 68 H -6.7669 -3.0182 -1.2966 H 1 UNL1111111111 0.1622 69 H 7.2033 -3.3105 -1.3558 H 1 UNL1111111111 0.1537 70 H 7.6406 -2.7530 0.2684 H 1 UNL1111111111 0.1473 71 H -8.9447 -1.6499 0.0514 H 1 UNL1111111111 0.3145 72 H 8.3622 1.0779 -0.0288 H 1 UNL1111111111 0.1472 73 H 7.0070 1.6161 1.0176 H 1 UNL1111111111 0.1523 74 H 4.5125 -2.0119 -1.6078 H 1 UNL1111111111 0.3222 @BOND 1 1 21 1 2 1 71 1 3 2 25 1 4 2 74 1 5 3 4 1 6 3 5 1 7 3 8 1 8 3 11 1 9 4 6 1 10 4 9 1 11 4 31 1 12 5 7 1 13 5 10 1 14 5 32 1 15 6 7 1 16 6 33 1 17 6 34 1 18 7 35 1 19 7 36 1 20 8 12 1 21 8 37 1 22 8 38 1 23 9 14 1 24 9 15 1 25 9 39 1 26 10 13 1 27 10 16 2 28 11 40 1 29 11 41 1 30 11 42 1 31 12 13 1 32 12 43 1 33 12 44 1 34 13 45 1 35 13 46 1 36 14 47 1 37 14 48 1 38 14 49 1 39 15 17 2 40 15 50 1 41 16 18 1 42 16 51 1 43 17 19 1 44 17 52 1 45 18 20 2 46 18 53 1 47 19 21 1 48 19 23 1 49 19 54 1 50 20 22 1 51 20 24 1 52 21 27 1 53 21 28 1 54 22 25 1 55 22 55 1 56 22 56 1 57 23 57 1 58 23 58 1 59 23 59 1 60 24 26 1 61 24 30 2 62 25 29 1 63 25 60 1 64 26 29 1 65 26 61 1 66 26 62 1 67 27 63 1 68 27 64 1 69 27 65 1 70 28 66 1 71 28 67 1 72 28 68 1 73 29 69 1 74 29 70 1 75 30 72 1 76 30 73 1